N-phenyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide hydrochloride

• ChemBase ID: 178552
• Molecular Formular: C19H25ClN2OS
• Molecular Mass: 364.9326
• Monoisotopic Mass: 364.13761211
• SMILES: C1CN(CCC1N(c1ccccc1)C(=O)CC)Cc1sccc1.Cl
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)Cc1cccs1.Cl
• InChI: InChI=1S/C19H24N2OS.ClH/c1-2-19(22)21(16-7-4-3-5-8-16)17-10-12-20(13-11-17)15-18-9-6-14-23-18;/h3-9,14,17H,2,10-13,15H2,1H3;1H
• InChIKey: PXIVVZPZKLVXAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide hydrochloride
• IUPAC Traditional name: N-phenyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide hydrochloride
• Synonyms: N-Phenyl-N-[1-(2-thienylmethyl)-4-piperidinyl]propanamide Monohydrochloride; NIH 10493; Thienyl Fentanyl Hydrochloride

Database IDs

• CAS Number: 117332-93-1
• PubChem SID: 164234462
• PubChem CID: 46783063

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6523456
• LogD (pH = 7.4): 2.4178727
• Log P: 3.4397187
• Molar Refractivity: 95.6174 cm^3
• Polarizability: 37.141685 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: >232°C (dec.)

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - T345600

Fentanyl analog. A drug opioid.Controlled Substance.

REFERENCES

• Hammargren, W., et al.: J. Anal. Toxicol., 12, 183 (1988)
• Sevarino, F., et al.: J. Clin. Anesth., 9, 173 (1988)
• Lambropoulos, J., et al.: J. Pharm. Biomed. Anal., 23, 421 (1988)
• Kornick, C., et al.: Drug Saf., 26, 951 (1988)